1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea

C17H18F2N2O2S — CID 2955213

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(C)cc2OC(F)F)cc1
InChIInChI=1S/C17H18F2N2O2S/c1-3-22-13-7-5-12(6-8-13)20-17(24)21-14-9-4-11(2)10-15(14)23-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,24)
InChIKeyHPFVVOXTMAUCPN-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.80
Rot. Bonds6

About 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 2955213) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID2955213
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(C)cc2OC(F)F)cc1
InChIInChI=1S/C17H18F2N2O2S/c1-3-22-13-7-5-12(6-8-13)20-17(24)21-14-9-4-11(2)10-15(14)23-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,24)
InChIKeyHPFVVOXTMAUCPN-UHFFFAOYSA-N
XLogP4.80
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19688041
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445654
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea (CID 2955213) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)Nc2ccc(C)cc2OC(F)F)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is HPFVVOXTMAUCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c1-3-22-13-7-5-12(6-8-13)20-17(24)21-14-9-4-11(2)10-15(14)23-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea?
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 352.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 2955213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).